3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 63 0 1 0 0 0 0 0999 V2000
4.3046 0.1492 -1.7364 O 0 5 0 0 0 0 0 0 0 0 0 0
0.4735 -0.1170 2.2830 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8313 -3.3192 0.7297 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3454 2.7586 -0.5093 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8209 1.0151 -0.1318 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3747 0.1967 -0.7180 N 0 3 1 0 0 0 0 0 0 0 0 0
0.9432 -0.1540 -1.2710 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1030 0.9190 -1.2161 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1006 0.0563 -0.0840 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7870 -1.4709 -1.2927 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9589 -1.2016 -0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7925 2.1192 -0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6627 1.6202 1.1053 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0222 0.8721 0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0520 1.1844 1.6256 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6688 0.4440 1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0628 -1.1051 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2246 -0.0735 -2.6438 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1181 1.2542 -0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1344 -2.8273 -1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5226 -3.0365 0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4319 -0.6290 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8258 -2.4078 0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4755 0.6737 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6594 2.2666 2.5231 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5331 -1.6096 0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0148 -2.7174 1.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6870 1.4687 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4368 3.6710 -0.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3489 1.2699 -2.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2247 -1.5593 -2.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6942 -1.2380 0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8139 -1.8629 -0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8982 2.6405 -0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5870 2.8727 -0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2444 2.4229 1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4870 1.7825 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8312 0.2081 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9572 0.2871 2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1155 0.9383 -2.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6354 -0.7498 -2.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8930 -0.3505 -3.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0453 1.7201 -1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9827 2.0462 0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9074 -3.5962 -1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3870 -3.0198 -1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1668 -2.6899 1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4181 -4.1190 0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7788 3.2126 1.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6441 1.9582 2.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0209 2.4505 3.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4154 -1.1601 0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8237 -2.0333 -0.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8001 -2.3495 2.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7699 -3.5050 1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0242 4.6623 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0264 3.7191 0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0627 3.3681 -1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
2 16 2 0 0 0 0
3 23 1 0 0 0 0
3 27 1 0 0 0 0
4 28 1 0 0 0 0
4 29 1 0 0 0 0
5 28 2 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 18 1 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 19 1 0 0 0 0
10 11 1 0 0 0 0
10 20 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 25 1 0 0 0 0
15 39 1 0 0 0 0
17 22 1 0 0 0 0
17 23 2 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 24 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 23 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 24 2 0 0 0 0
22 26 1 0 0 0 0
24 28 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 27 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
M CHG 2 1 -1 6 1
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,2S,3R,5R,6S,10S)-2,6-dimethyl-8-oxido-21-oxo-14-oxa-8-azoniahexacyclo[11.6.1.11,5.02,10.03,8.017,20]henicosa-13(20),17-diene-18-carboxylate
4.2 InChl
InChI=1S/C23H29NO5/c1-12-10-24(27)11-13-4-5-17-19-14(6-7-29-17)16(21(26)28-3)9-23(19)20(25)15(12)8-18(24)22(13,23)2/h12-13,15,18H,4-11H2,1-3H3/t12-,13-,15-,18-,22-,23+,24?/m1/s1
4.3 InChlKey
OHPSOIUFKKLGIW-JCRWCHDVSA-N
4.4 Canonical SMILES
CC1C[N+]2(CC3CCC4=C5C(=C(CC56C3(C2CC1C6=O)C)C(=O)OC)CCO4)[O-]
4.5 lsomeric SMILES
C[C@@H]1C[N+]2(C[C@H]3CCC4=C5C(=C(C[C@]56[C@]3([C@H]2C[C@H]1C6=O)C)C(=O)OC)CCO4)[O-]
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
